REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3p0z_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFXXXXXXF KGADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.217 176.300 -0.138 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.069 0.000 0.988 1 M CB 0.000 32.508 32.600 -0.153 0.000 1.302 2 D N 1.622 121.871 120.400 -0.251 0.000 2.631 2 D HA 0.545 5.185 4.640 -0.000 0.000 0.227 2 D C -1.227 174.995 176.300 -0.130 0.000 1.146 2 D CA 0.058 53.993 54.000 -0.109 0.000 1.009 2 D CB -0.795 39.966 40.800 -0.064 0.000 1.057 2 D HN 0.249 nan 8.370 nan 0.000 0.509 3 F N 1.897 121.894 119.950 0.079 0.000 2.410 3 F HA 0.442 4.969 4.527 -0.000 0.000 0.334 3 F C 1.275 177.119 175.800 0.073 0.000 1.134 3 F CA -0.177 57.870 58.000 0.078 0.000 1.227 3 F CB 0.760 39.788 39.000 0.046 0.000 1.194 3 F HN -0.092 nan 8.300 nan 0.000 0.571 4 R N 2.701 123.349 120.500 0.248 0.000 2.698 4 R HA 0.589 4.929 4.340 -0.000 0.000 0.275 4 R C -1.012 175.328 176.300 0.067 0.000 1.001 4 R CA -0.853 55.312 56.100 0.108 0.000 0.896 4 R CB 1.991 32.287 30.300 -0.006 0.000 1.218 4 R HN 0.789 nan 8.270 nan 0.000 0.462 5 I N -2.122 118.467 120.570 0.032 0.000 2.693 5 I HA 0.926 5.096 4.170 -0.000 0.000 0.303 5 I C -0.028 176.081 176.117 -0.013 0.000 1.025 5 I CA -0.905 60.401 61.300 0.011 0.000 1.086 5 I CB 2.586 40.594 38.000 0.014 0.000 1.268 5 I HN 0.534 nan 8.210 nan 0.000 0.440 6 G N 3.400 112.191 108.800 -0.015 0.000 2.619 6 G HA2 0.650 4.610 3.960 -0.000 0.000 0.296 6 G HA3 0.650 4.610 3.960 -0.000 0.000 0.296 6 G C -1.738 173.164 174.900 0.004 0.000 1.334 6 G CA -0.632 44.460 45.100 -0.013 0.000 0.934 6 G HN 0.861 nan 8.290 nan 0.000 0.476 7 Q N -0.601 119.210 119.800 0.019 0.000 2.389 7 Q HA 0.785 5.125 4.340 -0.000 0.000 0.277 7 Q C -0.463 175.572 176.000 0.059 0.000 1.082 7 Q CA -0.907 54.916 55.803 0.035 0.000 0.810 7 Q CB 2.104 30.862 28.738 0.033 0.000 1.374 7 Q HN 1.039 nan 8.270 nan 0.000 0.422 8 G N 0.588 109.435 108.800 0.079 0.000 2.612 8 G HA2 0.588 4.548 3.960 -0.000 0.000 0.298 8 G HA3 0.588 4.548 3.960 -0.000 0.000 0.298 8 G C -2.340 172.664 174.900 0.174 0.000 1.336 8 G CA -0.850 44.318 45.100 0.113 0.000 0.953 8 G HN 0.622 nan 8.290 nan 0.000 0.482 9 Y N 0.887 121.214 120.300 0.044 0.000 2.470 9 Y HA 0.644 5.194 4.550 0.000 0.000 0.341 9 Y C -1.696 174.237 175.900 0.055 0.000 1.021 9 Y CA -0.829 57.298 58.100 0.044 0.000 1.025 9 Y CB 2.740 41.219 38.460 0.032 0.000 1.266 9 Y HN 0.648 nan 8.280 nan 0.000 0.448 10 D N 3.059 123.077 120.400 -0.638 0.000 2.609 10 D HA 0.604 5.244 4.640 -0.000 0.000 0.239 10 D C -2.029 173.854 176.300 -0.695 0.000 1.229 10 D CA -0.259 53.416 54.000 -0.542 0.000 0.808 10 D CB 2.700 43.444 40.800 -0.093 0.000 1.448 10 D HN 0.537 nan 8.370 nan 0.000 0.433 11 V N 2.547 122.167 119.914 -0.490 0.000 2.932 11 V HA 0.532 4.652 4.120 -0.000 0.000 0.307 11 V C -1.760 174.120 176.094 -0.357 0.000 1.147 11 V CA -0.343 61.786 62.300 -0.286 0.000 0.951 11 V CB 2.068 33.801 31.823 -0.148 0.000 1.031 11 V HN 0.703 nan 8.190 nan 0.000 0.426 12 H N 3.571 122.625 119.070 -0.027 0.000 2.821 12 H HA 0.471 5.027 4.556 0.000 0.000 0.373 12 H C -0.900 174.433 175.328 0.008 0.000 1.165 12 H CA -0.620 55.425 56.048 -0.006 0.000 1.154 12 H CB 2.329 32.086 29.762 -0.008 0.000 1.765 12 H HN 0.673 nan 8.280 nan 0.000 0.549 13 Q N 1.472 121.348 119.800 0.126 0.000 2.373 13 Q HA 0.257 4.597 4.340 -0.000 0.000 0.255 13 Q C -0.156 175.903 176.000 0.099 0.000 0.980 13 Q CA -0.301 55.553 55.803 0.086 0.000 0.882 13 Q CB 1.324 30.093 28.738 0.052 0.000 1.249 13 Q HN 0.278 nan 8.270 nan 0.000 0.438 14 L N 3.138 124.419 121.223 0.096 0.000 2.265 14 L HA 0.373 4.713 4.340 -0.000 0.000 0.288 14 L C -0.238 176.676 176.870 0.074 0.000 1.058 14 L CA -0.619 54.281 54.840 0.101 0.000 0.809 14 L CB 0.813 42.958 42.059 0.143 0.000 1.179 14 L HN 0.416 nan 8.230 nan 0.000 0.429 15 V N 2.228 122.175 119.914 0.056 0.000 2.962 15 V HA 0.716 4.836 4.120 -0.000 0.000 0.313 15 V C -2.628 173.473 176.094 0.012 0.000 1.099 15 V CA -2.280 60.038 62.300 0.031 0.000 0.971 15 V CB 1.858 33.697 31.823 0.027 0.000 1.028 15 V HN 0.466 nan 8.190 nan 0.000 0.430 16 P HA 0.311 nan 4.420 nan 0.000 0.272 16 P C 0.768 178.058 177.300 -0.016 0.000 1.230 16 P CA 1.414 64.500 63.100 -0.023 0.000 0.788 16 P CB 1.035 32.720 31.700 -0.025 0.000 0.949 17 G N -0.656 108.130 108.800 -0.024 0.000 2.249 17 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.273 17 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.273 17 G C 0.331 175.225 174.900 -0.011 0.000 1.036 17 G CA 0.414 45.503 45.100 -0.017 0.000 0.824 17 G HN 0.965 nan 8.290 nan 0.000 0.504 18 R N -0.626 119.870 120.500 -0.007 0.000 2.744 18 R HA 0.908 5.248 4.340 -0.000 0.000 0.279 18 R C -2.999 173.301 176.300 -0.000 0.000 0.977 18 R CA -1.181 54.916 56.100 -0.005 0.000 0.906 18 R CB 0.862 31.161 30.300 -0.002 0.000 1.197 18 R HN 0.202 nan 8.270 nan 0.000 0.463 19 P HA 0.290 nan 4.420 nan 0.000 0.275 19 P C -0.807 176.490 177.300 -0.006 0.000 1.228 19 P CA -0.681 62.415 63.100 -0.006 0.000 0.786 19 P CB 0.771 32.459 31.700 -0.020 0.000 0.927 20 L N 4.260 125.488 121.223 0.009 0.000 2.261 20 L HA 0.385 4.725 4.340 -0.000 0.000 0.289 20 L C -0.819 176.011 176.870 -0.067 0.000 1.059 20 L CA 0.094 54.928 54.840 -0.010 0.000 0.816 20 L CB -0.673 41.404 42.059 0.031 0.000 1.191 20 L HN 0.242 nan 8.230 nan 0.000 0.431 21 I N 6.921 127.439 120.570 -0.088 0.000 2.410 21 I HA 0.413 4.583 4.170 -0.000 0.000 0.286 21 I C -0.666 175.377 176.117 -0.124 0.000 1.009 21 I CA -0.330 60.907 61.300 -0.106 0.000 1.111 21 I CB 1.329 39.270 38.000 -0.098 0.000 1.262 21 I HN 0.479 nan 8.210 nan 0.000 0.443 22 I N 4.778 125.276 120.570 -0.120 0.000 2.499 22 I HA 0.404 4.573 4.170 -0.000 0.000 0.288 22 I C 0.876 176.941 176.117 -0.086 0.000 1.048 22 I CA -0.546 60.688 61.300 -0.110 0.000 1.062 22 I CB 2.036 39.975 38.000 -0.101 0.000 1.238 22 I HN 0.815 nan 8.210 nan 0.000 0.426 23 G N 4.040 112.792 108.800 -0.079 0.000 2.249 23 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.273 23 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.273 23 G C 1.011 175.881 174.900 -0.049 0.000 1.036 23 G CA 0.649 45.717 45.100 -0.053 0.000 0.824 23 G HN 1.625 nan 8.290 nan 0.000 0.504 24 G N -3.150 105.611 108.800 -0.064 0.000 2.189 24 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.267 24 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.267 24 G C 0.410 175.278 174.900 -0.053 0.000 0.975 24 G CA 0.706 45.773 45.100 -0.055 0.000 0.644 24 G HN 1.691 nan 8.290 nan 0.000 0.537 25 V N 1.514 121.388 119.914 -0.066 0.000 2.394 25 V HA 0.537 4.657 4.120 -0.000 0.000 0.282 25 V C 0.739 176.760 176.094 -0.122 0.000 1.031 25 V CA -0.113 62.140 62.300 -0.078 0.000 0.881 25 V CB 1.644 33.427 31.823 -0.067 0.000 0.982 25 V HN 0.263 nan 8.190 nan 0.000 0.451 26 T N 6.889 121.380 114.554 -0.105 0.000 2.761 26 T HA 0.519 4.869 4.350 -0.000 0.000 0.296 26 T C -0.089 174.503 174.700 -0.180 0.000 0.934 26 T CA 0.215 62.248 62.100 -0.111 0.000 1.091 26 T CB 0.013 68.843 68.868 -0.063 0.000 0.896 26 T HN 0.387 nan 8.240 nan 0.000 0.515 27 I N 6.204 126.647 120.570 -0.211 0.000 2.389 27 I HA 0.304 4.474 4.170 -0.000 0.000 0.288 27 I C -2.055 174.014 176.117 -0.080 0.000 0.999 27 I CA -2.841 58.276 61.300 -0.305 0.000 1.129 27 I CB 1.896 39.650 38.000 -0.410 0.000 1.288 27 I HN 0.330 nan 8.210 nan 0.000 0.444 28 P HA 0.063 nan 4.420 nan 0.000 0.263 28 P C -1.291 176.117 177.300 0.179 0.000 1.195 28 P CA 0.454 63.595 63.100 0.068 0.000 0.762 28 P CB 0.321 32.063 31.700 0.071 0.000 0.799 29 Y N 0.073 120.360 120.300 -0.022 0.000 2.598 29 Y HA 0.289 4.839 4.550 -0.000 0.000 0.333 29 Y C 1.121 177.014 175.900 -0.012 0.000 1.196 29 Y CA -0.124 57.967 58.100 -0.014 0.000 1.145 29 Y CB 0.395 38.842 38.460 -0.022 0.000 1.349 29 Y HN 0.290 nan 8.280 nan 0.000 0.469 30 E N 2.785 122.612 120.200 -0.621 0.000 2.338 30 E HA 0.083 4.433 4.350 -0.000 0.000 0.197 30 E C 0.333 176.743 176.600 -0.318 0.000 1.007 30 E CA 1.338 57.486 56.400 -0.420 0.000 0.849 30 E CB 0.059 29.504 29.700 -0.425 0.000 0.774 30 E HN 0.505 nan 8.360 nan 0.000 0.506 31 R N -2.584 117.702 120.500 -0.355 0.000 2.919 31 R HA 0.708 5.047 4.340 -0.000 0.000 0.260 31 R C 0.256 176.638 176.300 0.136 0.000 1.067 31 R CA 0.181 56.253 56.100 -0.046 0.000 1.003 31 R CB 2.418 32.731 30.300 0.022 0.000 1.192 31 R HN 0.289 nan 8.270 nan 0.000 0.488 32 G N 0.057 108.910 108.800 0.089 0.000 2.866 32 G HA2 0.517 4.477 3.960 -0.000 0.000 0.289 32 G HA3 0.517 4.477 3.960 -0.000 0.000 0.289 32 G C -1.460 173.468 174.900 0.045 0.000 1.396 32 G CA -0.840 44.305 45.100 0.075 0.000 0.848 32 G HN 0.300 nan 8.290 nan 0.000 0.515 33 L N 0.293 121.516 121.223 0.000 0.000 2.326 33 L HA 0.443 4.783 4.340 -0.000 0.000 0.278 33 L C -0.406 176.437 176.870 -0.045 0.000 1.092 33 L CA -0.749 54.079 54.840 -0.019 0.000 0.810 33 L CB 1.521 43.527 42.059 -0.087 0.000 1.153 33 L HN 0.298 nan 8.230 nan 0.000 0.439 34 L N 2.751 123.983 121.223 0.016 0.000 2.275 34 L HA 0.823 5.163 4.340 -0.000 0.000 0.288 34 L C 0.107 177.022 176.870 0.074 0.000 1.046 34 L CA 0.447 55.310 54.840 0.038 0.000 0.805 34 L CB 1.025 43.128 42.059 0.073 0.000 1.193 34 L HN 0.642 nan 8.230 nan 0.000 0.426 35 G N 1.084 109.898 108.800 0.024 0.000 2.451 35 G HA2 0.401 4.361 3.960 -0.000 0.000 0.292 35 G HA3 0.401 4.361 3.960 -0.000 0.000 0.292 35 G C 0.047 174.980 174.900 0.055 0.000 1.427 35 G CA 0.129 45.277 45.100 0.080 0.000 0.792 35 G HN 0.903 nan 8.290 nan 0.000 0.498 36 H N -1.053 118.068 119.070 0.085 0.000 2.357 36 H HA 0.293 4.849 4.556 -0.000 0.000 0.301 36 H C 2.432 177.788 175.328 0.047 0.000 1.082 36 H CA 2.930 59.014 56.048 0.061 0.000 1.342 36 H CB -0.378 29.425 29.762 0.067 0.000 1.389 36 H HN 1.103 nan 8.280 nan 0.000 0.511 37 S N 0.716 116.452 115.700 0.060 0.000 2.393 37 S HA 0.104 4.574 4.470 -0.000 0.000 0.255 37 S C 1.191 175.793 174.600 0.004 0.000 1.210 37 S CA 0.404 58.632 58.200 0.047 0.000 1.013 37 S CB 0.284 63.541 63.200 0.095 0.000 1.055 37 S HN 0.665 nan 8.310 nan 0.000 0.483 38 D N -0.488 119.901 120.400 -0.018 0.000 2.349 38 D HA 0.291 4.931 4.640 -0.000 0.000 0.224 38 D C 0.958 177.157 176.300 -0.169 0.000 1.029 38 D CA 0.633 54.589 54.000 -0.074 0.000 0.879 38 D CB -0.666 40.093 40.800 -0.068 0.000 0.906 38 D HN 1.207 nan 8.370 nan 0.000 0.528 39 A N 0.327 123.009 122.820 -0.229 0.000 2.872 39 A HA -0.231 4.089 4.320 -0.000 0.000 0.273 39 A C 0.417 177.620 177.584 -0.636 0.000 1.442 39 A CA 0.699 52.398 52.037 -0.563 0.000 0.801 39 A CB -2.421 16.271 19.000 -0.513 0.000 1.031 39 A HN 0.394 nan 8.150 nan 0.000 0.582 40 D N 0.302 120.327 120.400 -0.624 0.000 2.455 40 D HA 0.272 4.912 4.640 -0.000 0.000 0.234 40 D C 1.320 177.261 176.300 -0.598 0.000 1.224 40 D CA 0.879 54.584 54.000 -0.491 0.000 0.999 40 D CB 0.601 41.207 40.800 -0.323 0.000 1.072 40 D HN 0.426 nan 8.370 nan 0.000 0.514 41 V N 5.060 124.791 119.914 -0.305 0.000 2.317 41 V HA -0.274 3.845 4.120 -0.000 0.000 0.251 41 V C 2.202 178.255 176.094 -0.067 0.000 1.065 41 V CA 1.648 63.912 62.300 -0.060 0.000 1.049 41 V CB -0.301 31.555 31.823 0.054 0.000 0.651 41 V HN 0.534 nan 8.190 nan 0.000 0.450 42 L N -0.509 120.660 121.223 -0.090 0.000 2.027 42 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 42 L C 2.171 179.024 176.870 -0.029 0.000 1.074 42 L CA 2.027 56.837 54.840 -0.051 0.000 0.745 42 L CB -0.613 41.414 42.059 -0.052 0.000 0.898 42 L HN 0.295 nan 8.230 nan 0.000 0.433 43 L N -1.347 119.840 121.223 -0.060 0.000 2.093 43 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 43 L C 2.532 179.472 176.870 0.116 0.000 1.085 43 L CA 1.389 56.228 54.840 -0.002 0.000 0.755 43 L CB -0.889 41.155 42.059 -0.025 0.000 0.904 43 L HN 0.443 nan 8.230 nan 0.000 0.435 44 H N -0.389 118.694 119.070 0.022 0.000 2.352 44 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 44 H C 2.361 177.718 175.328 0.049 0.000 1.097 44 H CA 0.795 56.880 56.048 0.061 0.000 1.311 44 H CB 0.103 29.930 29.762 0.109 0.000 1.377 44 H HN 0.406 nan 8.280 nan 0.000 0.504 45 A N 1.132 124.039 122.820 0.145 0.000 1.902 45 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 45 A C 2.406 180.027 177.584 0.061 0.000 1.181 45 A CA 1.221 53.308 52.037 0.083 0.000 0.623 45 A CB -0.627 18.392 19.000 0.032 0.000 0.818 45 A HN 0.291 nan 8.150 nan 0.000 0.443 46 I N -0.489 120.103 120.570 0.038 0.000 2.226 46 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 46 I C 2.574 178.673 176.117 -0.029 0.000 1.100 46 I CA 1.691 62.992 61.300 0.002 0.000 1.374 46 I CB -0.663 37.331 38.000 -0.010 0.000 1.057 46 I HN 0.246 nan 8.210 nan 0.000 0.413 47 T N -0.039 114.507 114.554 -0.013 0.000 2.720 47 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 47 T C 1.568 176.227 174.700 -0.068 0.000 1.037 47 T CA 1.794 63.838 62.100 -0.095 0.000 1.144 47 T CB -0.304 68.587 68.868 0.039 0.000 0.864 47 T HN 0.287 nan 8.240 nan 0.000 0.444 48 D N 0.727 121.178 120.400 0.085 0.000 2.144 48 D HA 0.055 4.695 4.640 -0.000 0.000 0.200 48 D C 2.279 178.633 176.300 0.089 0.000 0.978 48 D CA 1.040 55.130 54.000 0.151 0.000 0.833 48 D CB -0.400 40.486 40.800 0.145 0.000 0.961 48 D HN 0.364 nan 8.370 nan 0.000 0.470 49 A N 0.177 123.019 122.820 0.037 0.000 1.933 49 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 49 A C 2.346 179.908 177.584 -0.036 0.000 1.175 49 A CA 0.980 53.023 52.037 0.009 0.000 0.628 49 A CB -0.699 18.305 19.000 0.006 0.000 0.814 49 A HN 0.260 nan 8.150 nan 0.000 0.444 50 L N -2.186 118.976 121.223 -0.102 0.000 2.027 50 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 50 L C 2.450 179.220 176.870 -0.166 0.000 1.074 50 L CA 1.094 55.827 54.840 -0.179 0.000 0.745 50 L CB -0.561 41.331 42.059 -0.278 0.000 0.898 50 L HN 0.329 nan 8.230 nan 0.000 0.433 51 F N 0.431 120.314 119.950 -0.112 0.000 2.171 51 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 51 F C 2.475 178.210 175.800 -0.107 0.000 1.090 51 F CA 1.224 59.143 58.000 -0.136 0.000 1.293 51 F CB -1.405 37.507 39.000 -0.147 0.000 1.013 51 F HN 0.011 nan 8.300 nan 0.000 0.486 52 G N -0.640 108.222 108.800 0.103 0.000 2.418 52 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 52 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 52 G C 1.918 176.796 174.900 -0.037 0.000 1.158 52 G CA 0.837 45.959 45.100 0.036 0.000 0.771 52 G HN 0.453 nan 8.290 nan 0.000 0.545 53 A N 0.951 123.720 122.820 -0.085 0.000 1.933 53 A HA 0.328 4.648 4.320 -0.000 0.000 0.218 53 A C 2.581 179.938 177.584 -0.379 0.000 1.175 53 A CA 2.063 53.998 52.037 -0.171 0.000 0.628 53 A CB -0.486 18.420 19.000 -0.156 0.000 0.814 53 A HN 0.816 nan 8.150 nan 0.000 0.444 54 A N -1.689 120.869 122.820 -0.436 0.000 2.251 54 A HA 0.508 4.828 4.320 -0.000 0.000 0.209 54 A C 1.365 178.815 177.584 -0.224 0.000 1.187 54 A CA 1.054 52.661 52.037 -0.716 0.000 0.823 54 A CB -0.947 17.795 19.000 -0.429 0.000 0.846 54 A HN 2.004 nan 8.150 nan 0.000 0.486 55 A N -1.187 121.574 122.820 -0.099 0.000 2.687 55 A HA -0.159 4.161 4.320 -0.000 0.000 0.299 55 A C 0.675 178.288 177.584 0.050 0.000 1.497 55 A CA 1.199 53.237 52.037 0.001 0.000 0.751 55 A CB -2.276 16.738 19.000 0.023 0.000 1.048 55 A HN 0.658 nan 8.150 nan 0.000 0.464 56 L N -1.310 119.964 121.223 0.084 0.000 2.769 56 L HA 0.476 4.816 4.340 -0.000 0.000 0.240 56 L C 1.664 178.558 176.870 0.040 0.000 1.163 56 L CA 0.526 55.440 54.840 0.123 0.000 0.962 56 L CB -0.186 42.026 42.059 0.255 0.000 1.258 56 L HN 1.447 nan 8.230 nan 0.000 0.513 57 G N 1.456 110.254 108.800 -0.004 0.000 2.662 57 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.236 57 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.236 57 G C -0.909 173.956 174.900 -0.059 0.000 1.212 57 G CA 0.053 45.114 45.100 -0.066 0.000 0.968 57 G HN 0.432 nan 8.290 nan 0.000 0.576 58 D N -1.500 118.817 120.400 -0.138 0.000 2.664 58 D HA 0.626 5.266 4.640 -0.000 0.000 0.292 58 D C 1.249 177.447 176.300 -0.169 0.000 1.214 58 D CA -0.094 53.865 54.000 -0.069 0.000 0.932 58 D CB 0.595 41.395 40.800 -0.000 0.000 1.420 58 D HN 0.886 nan 8.370 nan 0.000 0.471 59 I N 0.076 120.664 120.570 0.029 0.000 2.226 59 I HA -0.051 4.119 4.170 -0.000 0.000 0.245 59 I C 1.992 178.080 176.117 -0.048 0.000 1.100 59 I CA 2.054 63.397 61.300 0.073 0.000 1.374 59 I CB -0.325 37.786 38.000 0.185 0.000 1.057 59 I HN 0.618 nan 8.210 nan 0.000 0.413 60 G N -0.180 108.597 108.800 -0.039 0.000 2.471 60 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 60 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 60 G C 1.845 176.675 174.900 -0.116 0.000 1.125 60 G CA 0.866 45.938 45.100 -0.046 0.000 0.775 60 G HN 0.471 nan 8.290 nan 0.000 0.548 61 R N -0.058 120.319 120.500 -0.204 0.000 2.148 61 R HA 0.046 4.386 4.340 -0.000 0.000 0.223 61 R C 2.121 178.129 176.300 -0.486 0.000 1.088 61 R CA 1.563 57.475 56.100 -0.313 0.000 0.985 61 R CB -1.130 28.952 30.300 -0.364 0.000 0.880 61 R HN 0.632 nan 8.270 nan 0.000 0.451 62 H N -2.141 116.562 119.070 -0.612 0.000 2.486 62 H HA 0.276 4.832 4.556 -0.000 0.000 0.287 62 H C -0.248 174.688 175.328 -0.654 0.000 1.010 62 H CA 0.566 56.105 56.048 -0.848 0.000 1.324 62 H CB 0.435 29.254 29.762 -1.571 0.000 1.446 62 H HN 0.360 nan 8.280 nan 0.000 0.537 71 K N 1.676 122.141 120.400 0.109 0.000 2.440 71 K HA 0.385 4.705 4.320 -0.000 0.000 0.275 71 K C 1.315 177.946 176.600 0.051 0.000 1.082 71 K CA 0.747 57.079 56.287 0.075 0.000 1.135 71 K CB -1.138 31.385 32.500 0.038 0.000 0.864 71 K HN 1.281 nan 8.250 nan 0.000 0.479 72 G N 0.152 108.983 108.800 0.051 0.000 2.155 72 G HA2 0.093 4.053 3.960 -0.000 0.000 0.257 72 G HA3 0.093 4.053 3.960 -0.000 0.000 0.257 72 G C 0.531 175.447 174.900 0.028 0.000 0.983 72 G CA 0.772 45.891 45.100 0.032 0.000 0.676 72 G HN 2.162 nan 8.290 nan 0.000 0.528 73 A N 0.419 123.265 122.820 0.043 0.000 2.440 73 A HA 0.557 4.877 4.320 -0.000 0.000 0.251 73 A C 0.694 178.279 177.584 0.001 0.000 1.089 73 A CA 0.536 52.590 52.037 0.029 0.000 0.779 73 A CB 0.327 19.366 19.000 0.065 0.000 1.022 73 A HN 0.938 nan 8.150 nan 0.000 0.492 74 D N 1.370 121.765 120.400 -0.007 0.000 2.398 74 D HA 0.203 4.843 4.640 -0.000 0.000 0.247 74 D C 0.810 177.097 176.300 -0.021 0.000 1.227 74 D CA 0.141 54.133 54.000 -0.012 0.000 0.980 74 D CB 0.487 41.277 40.800 -0.017 0.000 1.106 74 D HN 0.160 nan 8.370 nan 0.000 0.493 75 S N -0.816 114.881 115.700 -0.004 0.000 2.453 75 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 75 S C 1.763 176.356 174.600 -0.012 0.000 1.005 75 S CA 0.310 58.527 58.200 0.029 0.000 0.949 75 S CB -0.184 63.036 63.200 0.034 0.000 0.774 75 S HN 0.397 nan 8.310 nan 0.000 0.510 76 R N 1.258 121.741 120.500 -0.027 0.000 2.073 76 R HA 0.067 4.407 4.340 -0.000 0.000 0.229 76 R C 2.598 178.878 176.300 -0.033 0.000 1.120 76 R CA 1.154 57.237 56.100 -0.027 0.000 0.967 76 R CB -0.446 29.840 30.300 -0.023 0.000 0.862 76 R HN 0.375 nan 8.270 nan 0.000 0.436 77 A N 1.502 124.300 122.820 -0.037 0.000 1.908 77 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 77 A C 2.182 179.708 177.584 -0.096 0.000 1.181 77 A CA 1.214 53.231 52.037 -0.033 0.000 0.627 77 A CB -0.594 18.401 19.000 -0.009 0.000 0.818 77 A HN 0.169 nan 8.150 nan 0.000 0.445 78 L N -1.171 119.928 121.223 -0.208 0.000 2.083 78 L HA -0.168 4.171 4.340 -0.000 0.000 0.209 78 L C 2.563 179.337 176.870 -0.159 0.000 1.083 78 L CA 1.158 55.726 54.840 -0.453 0.000 0.752 78 L CB -0.603 41.112 42.059 -0.573 0.000 0.899 78 L HN 0.456 nan 8.230 nan 0.000 0.433 79 L N 0.046 121.227 121.223 -0.069 0.000 2.083 79 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 79 L C 2.695 179.539 176.870 -0.043 0.000 1.083 79 L CA 1.639 56.453 54.840 -0.044 0.000 0.752 79 L CB -0.447 41.594 42.059 -0.030 0.000 0.899 79 L HN 0.067 nan 8.230 nan 0.000 0.433 80 R N -0.733 119.753 120.500 -0.023 0.000 2.075 80 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 80 R C 2.197 178.518 176.300 0.036 0.000 1.126 80 R CA 1.280 57.381 56.100 0.002 0.000 0.963 80 R CB -0.283 30.024 30.300 0.013 0.000 0.858 80 R HN 0.333 nan 8.270 nan 0.000 0.435 81 E N 0.643 120.885 120.200 0.070 0.000 2.072 81 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 81 E C 1.886 178.604 176.600 0.197 0.000 0.985 81 E CA 1.213 57.724 56.400 0.185 0.000 0.801 81 E CB -0.481 29.374 29.700 0.259 0.000 0.750 81 E HN 0.301 nan 8.360 nan 0.000 0.452 82 C N 0.257 119.631 119.300 0.125 0.000 2.393 82 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 82 C C 2.793 177.656 174.990 -0.211 0.000 1.215 82 C CA 1.901 60.768 59.018 -0.252 0.000 1.743 82 C CB -1.446 25.965 27.740 -0.549 0.000 2.044 82 C HN 0.568 nan 8.230 nan 0.000 0.464 83 A N -0.586 122.164 122.820 -0.116 0.000 1.908 83 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 83 A C 2.450 180.036 177.584 0.002 0.000 1.181 83 A CA 2.489 54.489 52.037 -0.062 0.000 0.627 83 A CB -1.334 17.646 19.000 -0.033 0.000 0.818 83 A HN 0.729 nan 8.150 nan 0.000 0.445 84 S N -0.705 115.020 115.700 0.041 0.000 2.356 84 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 84 S C 2.180 176.840 174.600 0.100 0.000 1.032 84 S CA 1.574 59.821 58.200 0.079 0.000 1.005 84 S CB -0.308 62.959 63.200 0.112 0.000 0.867 84 S HN 0.631 nan 8.310 nan 0.000 0.449 85 R N -0.010 120.562 120.500 0.121 0.000 2.115 85 R HA 0.027 4.367 4.340 -0.000 0.000 0.230 85 R C 2.229 178.625 176.300 0.160 0.000 1.111 85 R CA 1.236 57.437 56.100 0.167 0.000 0.976 85 R CB -0.402 30.041 30.300 0.239 0.000 0.870 85 R HN 0.317 nan 8.270 nan 0.000 0.445 86 V N 0.871 120.842 119.914 0.095 0.000 2.358 86 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 86 V C 2.392 178.608 176.094 0.203 0.000 1.047 86 V CA 2.026 64.404 62.300 0.130 0.000 1.035 86 V CB -0.600 31.225 31.823 0.003 0.000 0.658 86 V HN 0.395 nan 8.190 nan 0.000 0.452 87 A N -0.614 122.279 122.820 0.122 0.000 1.898 87 A HA -0.289 4.031 4.320 -0.000 0.000 0.216 87 A C 2.179 179.813 177.584 0.083 0.000 1.181 87 A CA 2.018 54.113 52.037 0.096 0.000 0.620 87 A CB -0.572 18.465 19.000 0.062 0.000 0.819 87 A HN 0.539 nan 8.150 nan 0.000 0.442 88 Q N -0.160 119.698 119.800 0.096 0.000 2.152 88 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 88 Q C 1.841 177.889 176.000 0.081 0.000 0.985 88 Q CA 2.039 57.893 55.803 0.085 0.000 0.863 88 Q CB -0.485 28.317 28.738 0.108 0.000 0.904 88 Q HN 0.600 nan 8.270 nan 0.000 0.422 89 A N -1.208 121.696 122.820 0.141 0.000 2.235 89 A HA 0.320 4.640 4.320 -0.000 0.000 0.208 89 A C 1.469 179.012 177.584 -0.068 0.000 1.172 89 A CA 0.880 53.006 52.037 0.149 0.000 0.786 89 A CB -0.588 18.642 19.000 0.384 0.000 0.804 89 A HN 0.683 nan 8.150 nan 0.000 0.479 90 G N -2.481 106.255 108.800 -0.108 0.000 2.159 90 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.227 90 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.227 90 G C -0.116 174.533 174.900 -0.419 0.000 0.986 90 G CA 0.053 44.976 45.100 -0.295 0.000 0.651 90 G HN 0.325 nan 8.290 nan 0.000 0.523 91 F N 1.133 121.080 119.950 -0.005 0.000 2.425 91 F HA 0.776 5.303 4.527 0.000 0.000 0.331 91 F C 0.638 176.429 175.800 -0.015 0.000 1.085 91 F CA -0.346 57.646 58.000 -0.015 0.000 1.028 91 F CB 1.940 40.937 39.000 -0.004 0.000 1.177 91 F HN 0.292 nan 8.300 nan 0.000 0.487 92 A N 3.361 126.278 122.820 0.163 0.000 2.324 92 A HA 0.747 5.067 4.320 -0.000 0.000 0.330 92 A C -0.550 177.098 177.584 0.107 0.000 1.165 92 A CA -0.705 51.391 52.037 0.098 0.000 0.813 92 A CB 0.450 19.479 19.000 0.048 0.000 1.197 92 A HN 0.721 nan 8.150 nan 0.000 0.484 93 I N 2.697 123.310 120.570 0.071 0.000 2.416 93 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 93 I C 1.105 177.260 176.117 0.064 0.000 1.051 93 I CA -0.536 60.797 61.300 0.054 0.000 1.375 93 I CB 0.932 38.944 38.000 0.021 0.000 1.407 93 I HN 0.750 nan 8.210 nan 0.000 0.516 94 R N 4.204 124.754 120.500 0.084 0.000 2.123 94 R HA 0.187 4.527 4.340 -0.000 0.000 0.209 94 R C 0.216 176.550 176.300 0.057 0.000 1.078 94 R CA 0.644 56.800 56.100 0.094 0.000 1.028 94 R CB -0.153 30.246 30.300 0.166 0.000 0.939 94 R HN 0.853 nan 8.270 nan 0.000 0.463 95 N N -1.003 117.722 118.700 0.042 0.000 2.859 95 N HA 0.111 4.851 4.740 -0.000 0.000 0.250 95 N C -1.574 173.942 175.510 0.010 0.000 1.341 95 N CA -0.455 52.607 53.050 0.021 0.000 0.881 95 N CB 1.904 40.399 38.487 0.015 0.000 1.516 95 N HN -0.235 nan 8.380 nan 0.000 0.503 96 V N 0.601 120.516 119.914 0.002 0.000 2.709 96 V HA 0.467 4.587 4.120 -0.000 0.000 0.308 96 V C -1.072 175.020 176.094 -0.003 0.000 1.062 96 V CA -0.451 61.846 62.300 -0.004 0.000 0.901 96 V CB 1.738 33.554 31.823 -0.010 0.000 1.003 96 V HN 0.888 nan 8.190 nan 0.000 0.425 97 D N 2.154 122.553 120.400 -0.002 0.000 2.601 97 D HA 0.850 5.490 4.640 -0.000 0.000 0.230 97 D C -0.767 175.534 176.300 0.002 0.000 1.106 97 D CA -0.005 53.994 54.000 -0.001 0.000 0.873 97 D CB 2.526 43.325 40.800 -0.001 0.000 1.515 97 D HN 0.773 nan 8.370 nan 0.000 0.468 98 S N 0.139 115.840 115.700 0.001 0.000 2.587 98 S HA 0.757 5.227 4.470 -0.000 0.000 0.269 98 S C -1.385 173.216 174.600 0.002 0.000 1.154 98 S CA -0.821 57.382 58.200 0.004 0.000 0.824 98 S CB 1.668 64.868 63.200 -0.000 0.000 1.118 98 S HN 0.302 nan 8.310 nan 0.000 0.462 99 T N 1.520 116.077 114.554 0.005 0.000 2.921 99 T HA 0.540 4.890 4.350 -0.000 0.000 0.297 99 T C -0.778 173.920 174.700 -0.004 0.000 1.013 99 T CA -0.433 61.668 62.100 0.002 0.000 0.990 99 T CB 0.759 69.632 68.868 0.008 0.000 1.023 99 T HN 0.640 nan 8.240 nan 0.000 0.447 100 I N 3.500 124.064 120.570 -0.012 0.000 2.331 100 I HA 0.455 4.624 4.170 -0.000 0.000 0.292 100 I C -0.217 175.889 176.117 -0.019 0.000 0.998 100 I CA -0.717 60.571 61.300 -0.020 0.000 1.267 100 I CB 1.096 39.080 38.000 -0.028 0.000 1.386 100 I HN 0.480 nan 8.210 nan 0.000 0.476 101 I N 6.369 126.929 120.570 -0.017 0.000 2.330 101 I HA 0.624 4.794 4.170 -0.000 0.000 0.286 101 I C -0.024 176.079 176.117 -0.024 0.000 1.025 101 I CA -0.285 61.004 61.300 -0.018 0.000 1.197 101 I CB 1.126 39.119 38.000 -0.012 0.000 1.358 101 I HN 0.636 nan 8.210 nan 0.000 0.467 102 A N 4.617 127.416 122.820 -0.034 0.000 2.402 102 A HA 0.426 4.746 4.320 -0.000 0.000 0.291 102 A C 0.225 177.781 177.584 -0.046 0.000 1.051 102 A CA -0.487 51.523 52.037 -0.046 0.000 0.716 102 A CB 1.910 20.864 19.000 -0.077 0.000 1.223 102 A HN 0.597 nan 8.150 nan 0.000 0.425 103 Q N 1.373 121.153 119.800 -0.033 0.000 2.084 103 Q HA 0.191 4.531 4.340 -0.000 0.000 0.202 103 Q C 0.600 176.579 176.000 -0.034 0.000 0.978 103 Q CA 2.410 58.200 55.803 -0.022 0.000 0.844 103 Q CB 0.016 28.755 28.738 0.001 0.000 0.898 103 Q HN 1.344 nan 8.270 nan 0.000 0.426 104 A N -0.690 122.087 122.820 -0.072 0.000 2.609 104 A HA 0.672 4.992 4.320 -0.000 0.000 0.291 104 A C -2.674 174.659 177.584 -0.419 0.000 1.096 104 A CA -1.247 50.705 52.037 -0.141 0.000 0.684 104 A CB 0.969 19.963 19.000 -0.010 0.000 1.282 104 A HN 0.121 nan 8.150 nan 0.000 0.412 105 P HA 0.504 nan 4.420 nan 0.000 0.289 105 P C -0.176 177.052 177.300 -0.120 0.000 1.299 105 P CA -0.250 62.684 63.100 -0.276 0.000 0.766 105 P CB 0.332 31.865 31.700 -0.280 0.000 1.226 106 K N 0.608 120.988 120.400 -0.033 0.000 2.416 106 K HA 0.135 4.455 4.320 -0.000 0.000 0.283 106 K C 0.949 177.571 176.600 0.036 0.000 1.037 106 K CA 0.184 56.466 56.287 -0.008 0.000 0.995 106 K CB -1.221 31.277 32.500 -0.003 0.000 0.938 106 K HN 0.455 nan 8.250 nan 0.000 0.475 107 L N 1.669 122.908 121.223 0.026 0.000 2.513 107 L HA 0.094 4.434 4.340 -0.000 0.000 0.222 107 L C 2.977 179.872 176.870 0.042 0.000 1.096 107 L CA 0.783 55.675 54.840 0.087 0.000 0.857 107 L CB -0.157 41.918 42.059 0.027 0.000 1.026 107 L HN 0.861 nan 8.230 nan 0.000 0.469 108 A N 1.896 124.703 122.820 -0.022 0.000 1.909 108 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 108 A C -0.126 177.392 177.584 -0.110 0.000 1.223 108 A CA 2.360 54.364 52.037 -0.055 0.000 0.658 108 A CB -2.001 16.966 19.000 -0.055 0.000 0.831 108 A HN 0.336 nan 8.150 nan 0.000 0.462 109 P HA -0.021 nan 4.420 nan 0.000 0.245 109 P C 0.434 177.502 177.300 -0.386 0.000 1.212 109 P CA 0.949 63.858 63.100 -0.319 0.000 0.774 109 P CB -0.170 31.297 31.700 -0.388 0.000 0.999 110 H N -1.373 117.683 119.070 -0.023 0.000 2.648 110 H HA 0.185 4.741 4.556 -0.000 0.000 0.265 110 H C 1.844 177.157 175.328 -0.025 0.000 0.961 110 H CA -0.152 55.881 56.048 -0.024 0.000 1.185 110 H CB 0.191 29.934 29.762 -0.031 0.000 1.449 110 H HN 0.034 nan 8.280 nan 0.000 0.523 111 I N 1.604 122.205 120.570 0.052 0.000 2.142 111 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 111 I C 1.764 177.890 176.117 0.015 0.000 1.078 111 I CA 1.203 62.519 61.300 0.026 0.000 1.343 111 I CB -0.694 37.309 38.000 0.004 0.000 1.046 111 I HN 0.110 nan 8.210 nan 0.000 0.405 112 D N 0.936 121.338 120.400 0.004 0.000 2.149 112 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 112 D C 2.241 178.546 176.300 0.009 0.000 0.990 112 D CA 1.482 55.483 54.000 0.001 0.000 0.839 112 D CB -0.047 40.749 40.800 -0.007 0.000 0.948 112 D HN 0.323 nan 8.370 nan 0.000 0.460 113 A N 0.719 123.551 122.820 0.021 0.000 1.902 113 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 113 A C 2.283 179.877 177.584 0.017 0.000 1.181 113 A CA 1.312 53.364 52.037 0.025 0.000 0.623 113 A CB -0.520 18.510 19.000 0.049 0.000 0.818 113 A HN 0.151 nan 8.150 nan 0.000 0.443 114 M N -1.017 118.595 119.600 0.019 0.000 2.086 114 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 114 M C 2.375 178.674 176.300 -0.002 0.000 1.067 114 M CA 1.734 57.036 55.300 0.003 0.000 1.116 114 M CB -0.420 32.181 32.600 0.002 0.000 1.348 114 M HN 0.344 nan 8.290 nan 0.000 0.407 115 R N 0.393 120.893 120.500 0.001 0.000 2.083 115 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 115 R C 2.414 178.712 176.300 -0.002 0.000 1.137 115 R CA 1.657 57.756 56.100 -0.002 0.000 0.951 115 R CB -0.705 29.594 30.300 -0.001 0.000 0.851 115 R HN 0.410 nan 8.270 nan 0.000 0.434 116 A N 1.617 124.437 122.820 -0.000 0.000 1.902 116 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 116 A C 1.752 179.334 177.584 -0.002 0.000 1.181 116 A CA 1.559 53.596 52.037 -0.000 0.000 0.623 116 A CB -0.486 18.515 19.000 0.002 0.000 0.818 116 A HN 0.257 nan 8.150 nan 0.000 0.443 117 N N 0.381 119.079 118.700 -0.004 0.000 2.043 117 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 117 N C 1.626 177.130 175.510 -0.010 0.000 1.037 117 N CA 1.844 54.889 53.050 -0.008 0.000 0.851 117 N CB -0.580 37.900 38.487 -0.012 0.000 1.027 117 N HN 0.571 nan 8.380 nan 0.000 0.422 118 I N 1.043 121.606 120.570 -0.011 0.000 2.163 118 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 118 I C 2.307 178.417 176.117 -0.011 0.000 1.085 118 I CA 1.206 62.498 61.300 -0.014 0.000 1.347 118 I CB -0.333 37.659 38.000 -0.014 0.000 1.044 118 I HN 0.084 nan 8.210 nan 0.000 0.408 119 A N 0.664 123.480 122.820 -0.007 0.000 1.902 119 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 119 A C 2.540 180.123 177.584 -0.003 0.000 1.181 119 A CA 1.918 53.953 52.037 -0.004 0.000 0.623 119 A CB -0.877 18.122 19.000 -0.001 0.000 0.818 119 A HN 0.437 nan 8.150 nan 0.000 0.443 120 A N 0.038 122.856 122.820 -0.003 0.000 1.877 120 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 120 A C 1.769 179.351 177.584 -0.002 0.000 1.186 120 A CA 1.881 53.917 52.037 -0.001 0.000 0.620 120 A CB -0.601 18.398 19.000 -0.001 0.000 0.822 120 A HN 0.446 nan 8.150 nan 0.000 0.443 121 D N -0.081 120.316 120.400 -0.006 0.000 2.178 121 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 121 D C 1.674 177.969 176.300 -0.009 0.000 0.980 121 D CA 0.961 54.956 54.000 -0.008 0.000 0.842 121 D CB -0.200 40.592 40.800 -0.014 0.000 0.948 121 D HN 0.455 nan 8.370 nan 0.000 0.472 122 L N -0.163 121.053 121.223 -0.011 0.000 2.567 122 L HA 0.042 4.382 4.340 -0.000 0.000 0.225 122 L C 0.112 176.980 176.870 -0.002 0.000 1.119 122 L CA -0.052 54.781 54.840 -0.012 0.000 0.871 122 L CB -0.007 42.042 42.059 -0.018 0.000 1.036 122 L HN -0.066 nan 8.230 nan 0.000 0.459 123 D N 1.020 121.421 120.400 0.001 0.000 2.699 123 D HA -0.202 4.438 4.640 -0.000 0.000 0.239 123 D C -0.620 175.684 176.300 0.007 0.000 1.136 123 D CA 0.618 54.621 54.000 0.006 0.000 0.668 123 D CB -0.971 39.835 40.800 0.009 0.000 1.060 123 D HN 0.148 nan 8.370 nan 0.000 0.429 124 L N 0.278 121.504 121.223 0.006 0.000 2.342 124 L HA 0.650 4.989 4.340 -0.000 0.000 0.271 124 L C -1.631 175.243 176.870 0.007 0.000 1.008 124 L CA -1.988 52.857 54.840 0.008 0.000 0.818 124 L CB 1.792 43.855 42.059 0.007 0.000 1.296 124 L HN -0.049 nan 8.230 nan 0.000 0.427 125 P HA 0.047 nan 4.420 nan 0.000 0.270 125 P C 0.841 178.144 177.300 0.005 0.000 1.223 125 P CA -0.275 62.830 63.100 0.007 0.000 0.785 125 P CB 1.124 32.829 31.700 0.009 0.000 0.923 126 L N 0.933 122.158 121.223 0.004 0.000 2.079 126 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 126 L C 1.814 178.685 176.870 0.002 0.000 1.081 126 L CA 2.090 56.931 54.840 0.002 0.000 0.752 126 L CB -0.735 41.324 42.059 0.001 0.000 0.896 126 L HN 0.490 nan 8.230 nan 0.000 0.433 127 D N -0.820 119.582 120.400 0.003 0.000 2.378 127 D HA -0.158 4.482 4.640 -0.000 0.000 0.227 127 D C 1.557 177.859 176.300 0.004 0.000 1.012 127 D CA 0.583 54.585 54.000 0.003 0.000 0.905 127 D CB -0.154 40.647 40.800 0.003 0.000 0.895 127 D HN 0.259 nan 8.370 nan 0.000 0.532 128 R N -0.378 120.126 120.500 0.006 0.000 2.472 128 R HA 0.307 4.647 4.340 -0.000 0.000 0.279 128 R C -0.606 175.697 176.300 0.005 0.000 0.953 128 R CA -0.144 55.961 56.100 0.008 0.000 1.088 128 R CB 1.405 31.713 30.300 0.014 0.000 1.197 128 R HN 0.011 nan 8.270 nan 0.000 0.536 129 V N 0.857 120.771 119.914 0.001 0.000 2.577 129 V HA 0.325 4.445 4.120 -0.000 0.000 0.303 129 V C -0.993 175.099 176.094 -0.003 0.000 1.042 129 V CA -1.044 61.255 62.300 -0.001 0.000 0.872 129 V CB 2.049 33.870 31.823 -0.003 0.000 0.998 129 V HN 0.123 nan 8.190 nan 0.000 0.423 130 N N 2.529 121.227 118.700 -0.003 0.000 2.242 130 N HA 0.798 5.538 4.740 -0.000 0.000 0.292 130 N C -1.755 173.753 175.510 -0.004 0.000 1.125 130 N CA -0.362 52.685 53.050 -0.004 0.000 0.783 130 N CB 2.424 40.908 38.487 -0.004 0.000 1.558 130 N HN 0.381 nan 8.380 nan 0.000 0.472 131 V N 2.332 122.243 119.914 -0.005 0.000 2.623 131 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 131 V C -0.678 175.413 176.094 -0.005 0.000 1.054 131 V CA -0.730 61.567 62.300 -0.005 0.000 0.882 131 V CB 1.694 33.514 31.823 -0.005 0.000 1.002 131 V HN 0.624 nan 8.190 nan 0.000 0.424 132 K N 2.674 123.071 120.400 -0.005 0.000 2.340 132 K HA 0.949 5.269 4.320 -0.000 0.000 0.244 132 K C -0.667 175.928 176.600 -0.008 0.000 0.973 132 K CA -0.756 55.527 56.287 -0.006 0.000 0.828 132 K CB 2.778 35.275 32.500 -0.005 0.000 1.226 132 K HN 0.775 nan 8.250 nan 0.000 0.437 133 A N 1.697 124.511 122.820 -0.010 0.000 2.435 133 A HA 0.707 5.027 4.320 -0.000 0.000 0.304 133 A C -1.282 176.294 177.584 -0.014 0.000 1.064 133 A CA -0.776 51.254 52.037 -0.013 0.000 0.727 133 A CB 1.283 20.275 19.000 -0.014 0.000 1.284 133 A HN 0.476 nan 8.150 nan 0.000 0.415 134 K N 0.894 121.284 120.400 -0.016 0.000 2.502 134 K HA 0.543 4.863 4.320 -0.000 0.000 0.257 134 K C -0.132 176.455 176.600 -0.022 0.000 0.938 134 K CA -0.346 55.931 56.287 -0.016 0.000 0.819 134 K CB 1.962 34.454 32.500 -0.013 0.000 1.333 134 K HN 0.990 nan 8.250 nan 0.000 0.434 135 T N -1.627 112.914 114.554 -0.022 0.000 2.770 135 T HA 0.227 4.577 4.350 -0.000 0.000 0.281 135 T C 0.585 175.268 174.700 -0.029 0.000 0.981 135 T CA -0.158 61.927 62.100 -0.025 0.000 0.955 135 T CB 0.631 69.486 68.868 -0.021 0.000 1.060 135 T HN 0.441 nan 8.240 nan 0.000 0.531 136 N N 0.079 118.757 118.700 -0.036 0.000 2.275 136 N HA 0.137 4.877 4.740 -0.000 0.000 0.236 136 N C -0.436 175.049 175.510 -0.042 0.000 1.154 136 N CA -0.142 52.878 53.050 -0.049 0.000 0.866 136 N CB -0.316 38.122 38.487 -0.082 0.000 1.093 136 N HN 0.625 nan 8.380 nan 0.000 0.515 137 E N -0.117 120.067 120.200 -0.028 0.000 2.403 137 E HA -0.330 4.020 4.350 -0.000 0.000 0.241 137 E C 0.323 176.910 176.600 -0.021 0.000 1.201 137 E CA 1.153 57.540 56.400 -0.021 0.000 0.721 137 E CB -2.136 27.552 29.700 -0.020 0.000 1.245 137 E HN 0.617 nan 8.360 nan 0.000 0.392 138 K N -1.738 118.649 120.400 -0.021 0.000 3.274 138 K HA -0.226 4.094 4.320 -0.000 0.000 0.300 138 K C 0.301 176.887 176.600 -0.024 0.000 1.230 138 K CA 1.933 58.211 56.287 -0.016 0.000 0.884 138 K CB -2.402 30.095 32.500 -0.005 0.000 1.242 138 K HN 0.322 nan 8.250 nan 0.000 0.467 139 L N -0.068 121.129 121.223 -0.043 0.000 2.325 139 L HA 0.661 5.001 4.340 -0.000 0.000 0.279 139 L C 1.594 178.407 176.870 -0.094 0.000 1.054 139 L CA 0.313 55.121 54.840 -0.053 0.000 0.804 139 L CB 1.622 43.648 42.059 -0.055 0.000 1.200 139 L HN 1.026 nan 8.230 nan 0.000 0.436 140 G N 1.659 110.413 108.800 -0.077 0.000 2.752 140 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.234 140 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.234 140 G C 0.150 174.993 174.900 -0.095 0.000 1.367 140 G CA 0.535 45.565 45.100 -0.117 0.000 0.879 140 G HN 0.853 nan 8.290 nan 0.000 0.563 141 Y N -1.296 119.019 120.300 0.026 0.000 2.207 141 Y HA 0.114 4.664 4.550 -0.000 0.000 0.287 141 Y C 2.786 178.704 175.900 0.030 0.000 1.156 141 Y CA 1.733 59.850 58.100 0.028 0.000 1.182 141 Y CB -0.741 37.738 38.460 0.030 0.000 0.979 141 Y HN 0.392 nan 8.280 nan 0.000 0.521 142 L N 0.822 121.865 121.223 -0.300 0.000 2.017 142 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 142 L C 2.854 179.694 176.870 -0.050 0.000 1.073 142 L CA 1.443 56.215 54.840 -0.113 0.000 0.745 142 L CB -1.222 40.713 42.059 -0.206 0.000 0.894 142 L HN 0.508 nan 8.230 nan 0.000 0.432 143 G N -0.218 108.532 108.800 -0.082 0.000 2.432 143 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 143 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 143 G C 1.673 176.576 174.900 0.005 0.000 1.135 143 G CA 0.259 45.338 45.100 -0.036 0.000 0.767 143 G HN 0.321 nan 8.290 nan 0.000 0.550 144 R N 0.012 120.528 120.500 0.026 0.000 2.313 144 R HA 0.203 4.543 4.340 -0.000 0.000 0.199 144 R C 1.625 177.969 176.300 0.073 0.000 0.958 144 R CA 0.408 56.538 56.100 0.051 0.000 1.047 144 R CB 0.087 30.425 30.300 0.064 0.000 0.955 144 R HN 0.343 nan 8.270 nan 0.000 0.481 145 G N 1.699 110.546 108.800 0.078 0.000 2.176 145 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 145 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 145 G C 0.370 175.345 174.900 0.125 0.000 1.024 145 G CA 0.404 45.566 45.100 0.103 0.000 0.755 145 G HN 0.457 nan 8.290 nan 0.000 0.507 146 E N -0.699 119.585 120.200 0.140 0.000 2.442 146 E HA 0.391 4.741 4.350 -0.000 0.000 0.195 146 E C 1.470 178.160 176.600 0.149 0.000 1.030 146 E CA 0.571 57.055 56.400 0.141 0.000 0.869 146 E CB 0.460 30.251 29.700 0.151 0.000 0.857 146 E HN 0.773 nan 8.360 nan 0.000 0.505 147 G N 0.196 109.108 108.800 0.188 0.000 2.600 147 G HA2 0.584 4.544 3.960 -0.000 0.000 0.293 147 G HA3 0.584 4.544 3.960 -0.000 0.000 0.293 147 G C -1.626 173.358 174.900 0.140 0.000 1.408 147 G CA -0.817 44.382 45.100 0.166 0.000 0.782 147 G HN -0.018 nan 8.290 nan 0.000 0.482 148 I N 0.319 120.951 120.570 0.104 0.000 2.582 148 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 148 I C -0.399 175.739 176.117 0.036 0.000 1.066 148 I CA -0.630 60.702 61.300 0.052 0.000 1.053 148 I CB 2.529 40.536 38.000 0.011 0.000 1.241 148 I HN 0.647 nan 8.210 nan 0.000 0.421 149 E N 4.721 124.926 120.200 0.009 0.000 2.212 149 E HA 0.825 5.175 4.350 -0.000 0.000 0.270 149 E C -1.471 175.091 176.600 -0.065 0.000 0.956 149 E CA -0.709 55.659 56.400 -0.054 0.000 0.825 149 E CB 2.159 31.859 29.700 0.001 0.000 1.167 149 E HN 0.694 nan 8.360 nan 0.000 0.400 150 A N 3.160 125.909 122.820 -0.119 0.000 2.414 150 A HA 0.480 4.799 4.320 -0.000 0.000 0.306 150 A C -1.260 176.294 177.584 -0.049 0.000 1.054 150 A CA -0.679 51.319 52.037 -0.065 0.000 0.724 150 A CB 1.695 20.666 19.000 -0.048 0.000 1.267 150 A HN 0.660 nan 8.150 nan 0.000 0.418 151 Q N -0.027 119.783 119.800 0.016 0.000 2.377 151 Q HA 0.753 5.093 4.340 -0.000 0.000 0.271 151 Q C -0.652 175.373 176.000 0.041 0.000 1.077 151 Q CA -0.777 55.065 55.803 0.065 0.000 0.820 151 Q CB 2.595 31.384 28.738 0.085 0.000 1.347 151 Q HN 1.084 nan 8.270 nan 0.000 0.444 152 A N 0.844 123.694 122.820 0.050 0.000 2.539 152 A HA 0.916 5.236 4.320 -0.000 0.000 0.296 152 A C -1.702 175.900 177.584 0.030 0.000 1.073 152 A CA -0.509 51.547 52.037 0.031 0.000 0.700 152 A CB 1.823 20.837 19.000 0.023 0.000 1.296 152 A HN 0.693 nan 8.150 nan 0.000 0.405 153 A N 0.271 123.101 122.820 0.015 0.000 2.393 153 A HA 0.928 5.248 4.320 -0.000 0.000 0.306 153 A C -0.302 177.282 177.584 0.001 0.000 1.050 153 A CA 0.075 52.118 52.037 0.010 0.000 0.724 153 A CB 1.365 20.370 19.000 0.008 0.000 1.248 153 A HN 2.489 nan 8.150 nan 0.000 0.424 154 A N 1.232 124.050 122.820 -0.004 0.000 2.435 154 A HA 0.775 5.095 4.320 -0.000 0.000 0.304 154 A C -1.421 176.164 177.584 0.001 0.000 1.064 154 A CA -0.459 51.573 52.037 -0.009 0.000 0.727 154 A CB 1.361 20.344 19.000 -0.029 0.000 1.284 154 A HN 1.649 nan 8.150 nan 0.000 0.415 155 L N 2.714 123.949 121.223 0.020 0.000 2.341 155 L HA 0.804 5.144 4.340 -0.000 0.000 0.278 155 L C -0.338 176.587 176.870 0.091 0.000 1.005 155 L CA -0.383 54.493 54.840 0.060 0.000 0.818 155 L CB 1.866 43.965 42.059 0.066 0.000 1.259 155 L HN 1.024 nan 8.230 nan 0.000 0.418 156 V N 2.997 122.979 119.914 0.114 0.000 3.126 156 V HA 0.885 5.005 4.120 -0.000 0.000 0.314 156 V C -1.409 174.809 176.094 0.206 0.000 1.138 156 V CA -0.787 61.587 62.300 0.123 0.000 1.034 156 V CB 1.903 33.728 31.823 0.003 0.000 1.075 156 V HN 0.684 nan 8.190 nan 0.000 0.442 157 V N 1.692 121.708 119.914 0.170 0.000 2.760 157 V HA 0.620 4.740 4.120 -0.000 0.000 0.309 157 V C -0.284 175.869 176.094 0.098 0.000 1.077 157 V CA -0.841 61.456 62.300 -0.005 0.000 0.910 157 V CB 1.956 33.557 31.823 -0.369 0.000 1.008 157 V HN 1.163 nan 8.190 nan 0.000 0.424 158 R N 4.941 125.446 120.500 0.008 0.000 2.242 158 R HA 0.340 4.680 4.340 -0.000 0.000 0.334 158 R C 0.132 176.297 176.300 -0.223 0.000 1.071 158 R CA -0.275 55.661 56.100 -0.275 0.000 0.922 158 R CB 0.461 30.525 30.300 -0.394 0.000 1.023 158 R HN 0.775 nan 8.270 nan 0.000 0.458 159 E N 0.000 120.082 120.200 -0.197 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.318 56.400 -0.137 0.000 0.976 159 E CB 0.000 29.644 29.700 -0.093 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440